PubChemLite - Schembl4938837 (C31H46N6)

Structural Information

Molecular Formula

SMILES

CC(C)(CN1CCC[C@@H](C1)CN2C3=CC=CC=C3N=C2CN(C)[C@H]4CCCC5=C4N=CC=C5)CN(C)C

InChI

InChI=1S/C31H46N6/c1-31(2,22-34(3)4)23-36-18-10-11-24(19-36)20-37-27-15-7-6-14-26(27)33-29(37)21-35(5)28-16-8-12-25-13-9-17-32-30(25)28/h6-7,9,13-15,17,24,28H,8,10-12,16,18-23H2,1-5H3/t24-,28-/m0/s1

InChIKey

QIDLXLXPSJTZEG-CUBQBAPOSA-N

Compound name

(8S)-N-[[1-[[(3S)-1-[3-(dimethylamino)-2,2-dimethylpropyl]piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	503.38568	229.5
[M+Na]+	525.36762	230.2
[M-H]-	501.37112	235.6
[M+NH4]+	520.41222	234.1
[M+K]+	541.34156	223.9
[M+H-H2O]+	485.37566	215.0
[M+HCOO]-	547.37660	239.2
[M+CH3COO]-	561.39225	233.5
[M+Na-2H]-	523.35307	227.9
[M]+	502.37785	227.8
[M]-	502.37895	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.38568

229.5

[M+Na]+

525.36762

230.2

[M-H]-

501.37112

235.6

[M+NH4]+

520.41222

234.1

[M+K]+

541.34156

223.9

[M+H-H2O]+

485.37566

215.0

[M+HCOO]-

547.37660

239.2

[M+CH3COO]-

561.39225

233.5

[M+Na-2H]-

523.35307

227.9

[M]+

502.37785

227.8

[M]-

502.37895

227.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl4938837

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe